GGA: Difference between revisions

Latest revision as of 15:52, 11 November 2024

GGA = PE | RP | PS | AM | LIBXC | ...

Default: The functional specified by LEXCH in the POTCAR if METAGGA and XC are also not specified.

Description: Selects a LDA or GGA exchange-correlation functional.

Important: VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the POTCAR file. For this to work, the original LEXCH tag must not be modified in the POTCAR file.

Mind:

When the OR, BO, MK, ML or CX GGA is used in combination with the nonlocal vdW-DF functional of Dion et al.^[1], the GGA component of the correlation should in principle be turned off with AGGAC=0 (see nonlocal vdW-DF functionals).
The XC tag, available since VASP.6.4.3, can be used to specify any linear combination of LDA, GGA and METAGGA exchange-correlation functionals.

Available functionals

This table lists the LDA and GGA functionals available in VASP. The names of functionals which end with "_X" and "_C" correspond to exchange-only and correlation functionals, respectively.

GGA=	Type	Description
LIBXC (or LI)	LDA/GGA	Any LDA or GGA from the external library Libxc,^[2]^[3]^[4] for which it is necessary to have Libxc >= 5.2.0 installed and VASP.6.3.0 or higher compiled with precompiler options. The LIBXC1 and LIBXC2 tags (where examples are shown) are also required.
CA (or PZ)⁽¹⁾	LDA	Slater exchange^[5] + Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.^[6]^[7]
SL⁽¹⁾	LDA	Slater exchange only.^[5] Available since VASP.6.4.3.
CA_C (or PZ_C)	LDA	Correlation-only Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.^[6]^[7] Available since VASP.6.4.3.
VW⁽¹⁾	LDA	Slater exchange^[5] + Vosko-Wilk-Nusair correlation (VWN5).^[8]
HL⁽¹⁾	LDA	Slater exchange^[5] + Hedin-Lundqvist correlation.^[9]
WI⁽¹⁾	LDA	Slater exchange^[5] + Wigner correlation^[10] (Eq. (3.2) in Ref. ^[11]).
PE	GGA	Perdew-Burke-Ernzerhof (PBE).^[12]
PBE_X	GGA	Exchange-only Perdew-Burke-Ernzerhof.^[12] Available since VASP.6.4.3.
PBE_C	GGA	Correlation-only Perdew-Burke-Ernzerhof.^[12] Available since VASP.6.4.3.
RE	GGA	Revised PBE from Zhang and Yang (revPBE).^[13]
RP	GGA	Revised PBE from Hammer et al. (RPBE).^[14]
PS	GGA	Revised PBE for solids (PBEsol).^[15]
AM	GGA	Armiento-Mattsson (AM05).^[16]^[17]^[18]
91⁽¹⁾	GGA	Perdew-Wang (PW91).^[19]
B3⁽¹⁾	GGA	B3LYP^[20] with VWN3^[8] for LDA correlation.
B5⁽¹⁾	GGA	B3LYP^[20] with VWN5^[8] for LDA correlation.
OR⁽²⁾	GGA	optPBE exchange^[21] + PBE correlation.^[12]
BO⁽²⁾	GGA	optB88 exchange^[21] + PBE correlation.^[12] PARAM1=0.1833333333 for $\beta$ and PARAM2=0.22 for $\mu$ also need to be specified.
MK⁽²⁾	GGA	optB86b exchange^[22] + PBE correlation.^[12] The PARAM1 and PARAM2 tags can be used to modify the parameters $\mu$ and $\kappa$ , respectively.
ML⁽²⁾	GGA	PW86R exchange^[23] + PBE correlation.^[12]
CX⁽²⁾	GGA	CX (LV-PW86r) exchange^[24] + PBE correlation.^[12]
BF	GGA	BEEF (requires VASP compiled with -Dlibbeef).^[25]

(1) The Slater LDA exchange includes relativistic effects.

(2) The exchange component was designed in particular to be used as the exchange component of Nonlocal vdW-DF functionals and with AGGAC=0 such that only LDA is used for the local correlation, see list of nonlocal vdW-DF functionals.

References

[dion:prl:2004-1] M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).

[marques:cpc:2012-2] M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).

[lehtola:sx:2018-3] S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).

[libxc-4] ttps://libxc.gitlab.io

[dirac:mpcps:1930-5] P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930).

[ceperley1980-6] D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).

[perdewzunger1981-7] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).

[vosko1980-8] S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).

[hedin1971-9] L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).

[Wigner:tfs:1938-10] E. Wigner, Trans. Faraday Soc. 34, 678 (1938).

[pines:ssp:1955-11] D. Pines, in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1955), Vol. I, p. 367.

[perdew:prl:1996-12] ↑ ^a ^b ^c ^d ^e ^f ^g ^h J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

[zhang1998-13] Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).

[hammer1999-14] B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).

[perdew:prl:2008-15] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).

[armiento:prb:05-16] R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).

[mattson:jcp:08-17] A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008).

[mattson:prb:09-18] A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).

[perdew:prb:1991-19] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).

[stephens:jpc:1994-20] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).

[klimes:jpcm:2010-21] J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010).

[klimes:prb:2011-22] J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).

[lee:prb:2010-23] K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101(R) (2010).

[berland:prb:2014-24] K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014).

[beef2012-25] J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, Jens K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B 85, 235149 (2012).

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@@ Line 1: / Line 1: @@
-{{TAGDEF|GGA|PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC {{!}} ...| exchange-correlation functional in accordance with the {{FILE|POTCAR}} file}}
+{{TAGDEF|GGA|PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC {{!}} ...}}
-Description: {{TAG|GGA}} specifies a LDA or GGA exchange-correlation functional.
+Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if {{TAG|METAGGA}} and {{TAG|XC}} are also not specified.
+Description: Selects a LDA or GGA [[Exchange-correlation_functionals|exchange-correlation functional]].
 ----
+<!--
 This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations.
+-->
 {{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the {{FILE|POTCAR}} file. For this to work, the original LEXCH tag must not be modified in the {{FILE|POTCAR}} file.}}
+{{NB|mind|
-A few points should be noted:
+*When the OR, BO, MK, ML or CX GGA is used in combination with the nonlocal vdW-DF functional of Dion ''et al.''{{cite|dion:prl:2004}}, the GGA component of the correlation should in principle be turned off with {{TAG|AGGAC}}{{=}}0 (see {{TAG|nonlocal vdW-DF functionals}}).
-*The LIBXC option (or just LI) allows to use a LDA or GGA functional from the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}}. Along with {{TAG|GGA}}=LIBXC, it is also necessary to specify the {{TAG|LIBXC1}} and {{TAG|LIBXC2}} tags that specify the particular functional. Note that it is necessary to have [[Makefile.include#Libxc_.28optional.29|Libxc >= 5.2.0 installed]] and VASP.6.3.0 or higher compiled with [[Precompiler_options#-DUSELIBXC|precompiler options]].
+*The {{TAG|XC}} tag, available since VASP.6.4.3, can be used to specify any linear combination of LDA, {{TAG|GGA}} and {{TAG|METAGGA}} exchange-correlation functionals.}}
-*When the OR, BO, MK, ML or CX GGA is used in combination with the nonlocal vdW-DF functional of Dion ''et al.''{{cite|dion:prl:2004}}, the GGA component of the correlation should in principle be turned off with {{TAG|AGGAC}}=0 (see {{TAG|nonlocal vdW-DF functionals}}).
 <!--
 *The options in the last table allow to select range-separated ACFDT calculations, where a short-range local (DFT-like) exchange and correlation kernel is added to the long-range exchange and RPA correlation energy.
 -->
-The possible options for the {{TAG|GGA}} tag are:
+==  Available functionals  ==
-<!--
-:'''No functional:'''
+This table lists the LDA and GGA functionals available in VASP. The names of functionals which end with "_X" and "_C" correspond to exchange-only and correlation functionals, respectively.
-:{| border="1" cellspacing="0" cellpadding="5"
+{| class="sortable wikitable"
 |-
-|CO  || No exchange-correlation
+! style="text-align:center;" style=width:6em | GGA= !! style="text-align:center;" style=width:3.5em | Type !! class="unsortable" | Description
 |-
-|}
+| style="text-align:center;"| LIBXC (or LI) || style="text-align:center;"| LDA/GGA || Any LDA or GGA from the external library Libxc,{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} for which it is necessary to have [[Makefile.include#Libxc_.28optional.29|Libxc >= 5.2.0 installed]] and VASP.6.3.0 or higher compiled with [[Precompiler_options#-DUSELIBXC|precompiler options]]. The {{TAG|LIBXC1}} and {{TAG|LIBXC2}} tags (where examples are shown) are also required.
--->
-:'''LDA functionals:'''
-:{| border="1" cellspacing="0" cellpadding="5"
-|CA (or PZ)  || Slater exchange{{cite|dirac:mpcps:1930}} + Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data{{cite|ceperley1980}}{{cite|perdewzunger1981}}
 |-
-|VW  || Slater exchange{{cite|dirac:mpcps:1930}} + Vosko-Wilk-Nusair correlation (VWN5){{cite|vosko1980}}
+| style="text-align:center;"| CA (or PZ)<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.{{cite|ceperley1980}}{{cite|perdewzunger1981}}
 |-
-|HL  || Slater exchange{{cite|dirac:mpcps:1930}} + Hedin-Lundqvist correlation{{cite|hedin1971}}
+| style="text-align:center;"| SL<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange only.{{cite|dirac:mpcps:1930}} Available since VASP.6.4.3.
 |-
-|WI  || Slater exchange{{cite|dirac:mpcps:1930}} + Wigner correlation{{cite|Wigner:tfs:1938}} (Eq. (3.2) in Ref. {{cite|pines:ssp:1955}})
+| style="text-align:center;"| CA_C (or PZ_C) || style="text-align:center;"| LDA || Correlation-only Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.{{cite|ceperley1980}}{{cite|perdewzunger1981}} Available since VASP.6.4.3.
 |-
-|LIBXC (or LI)  || Any LDA from Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} (the {{TAG|LIBXC1}} and {{TAG|LIBXC2}} tags are also required)
+| style="text-align:center;"| VW<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Vosko-Wilk-Nusair correlation (VWN5).{{cite|vosko1980}}
 |-
-|}
+| style="text-align:center;"| HL<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Hedin-Lundqvist correlation.{{cite|hedin1971}}
-:'''GGA functionals:'''
-:{| border="1" cellspacing="0" cellpadding="5"
-<!-- these first three options have been obsolete since VASP.4.X
-|PB  || Perdew - Becke
 |-
-|PW  || Perdew - Wang 86
+| style="text-align:center;"| WI<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Wigner correlation{{cite|Wigner:tfs:1938}} (Eq. (3.2) in Ref. {{cite|pines:ssp:1955}}).
 |-
-|LM  || Langreth-Mehl-Hu
+| style="text-align:center;"| PE || style="text-align:center;"| GGA || Perdew-Burke-Ernzerhof (PBE).{{cite|perdew:prl:1996}}
-|- -->
-|LIBXC (or LI)  || Any GGA from Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} (the {{TAG|LIBXC1}} and {{TAG|LIBXC2}} tags are also required)
 |-
-|91  || Perdew-Wang (PW91){{cite|perdew:prb:1991}}
+| style="text-align:center;"| PBE_X || style="text-align:center;"| GGA || Exchange-only Perdew-Burke-Ernzerhof.{{cite|perdew:prl:1996}} Available since VASP.6.4.3.
 |-
-|PE  || Perdew-Burke-Ernzerhof (PBE){{cite|perdew:prl:1996}}
+| style="text-align:center;"| PBE_C || style="text-align:center;"| GGA || Correlation-only Perdew-Burke-Ernzerhof.{{cite|perdew:prl:1996}} Available since VASP.6.4.3.
 |-
-|RE  || Revised PBE from Zhang and Yang (revPBE){{cite|zhang1998}}
+| style="text-align:center;"| RE || style="text-align:center;"| GGA || Revised PBE from Zhang and Yang (revPBE).{{cite|zhang1998}}
 |-
-|RP  || Revised PBE from Hammer et al. (RPBE){{cite|hammer1999}}
+| style="text-align:center;"| RP || style="text-align:center;"| GGA || Revised PBE from Hammer ''et al''. (RPBE).{{cite|hammer1999}}
 |-
-|PS  || Revised PBE for solids (PBEsol){{cite|perdew:prl:08}}
+| style="text-align:center;"| PS || style="text-align:center;"| GGA || Revised PBE for solids (PBEsol).{{cite|perdew:prl:2008}}
 |-
-|AM  || Armiento-Mattson (AM05){{cite|armiento:prb:05}}{{cite|mattson:jcp:08}}{{cite|mattson:prb:09}}
+| style="text-align:center;"| AM || style="text-align:center;"| GGA || Armiento-Mattsson (AM05).{{cite|armiento:prb:05}}{{cite|mattson:jcp:08}}{{cite|mattson:prb:09}}
 |-
-|B3  || B3LYP{{cite|stephens:jpc:1994}} with VWN3{{cite|vosko1980}} for LDA correlation
+| style="text-align:center;"| 91<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| GGA || Perdew-Wang (PW91).{{cite|perdew:prb:1991}}
 |-
-|B5  || B3LYP{{cite|stephens:jpc:1994}} with VWN5{{cite|vosko1980}} for LDA correlation
+| style="text-align:center;"| B3<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| GGA || B3LYP{{cite|stephens:jpc:1994}} with VWN3{{cite|vosko1980}} for LDA correlation.
 |-
-|BF  || BEEF (requires VASP compiled with [[Precompiler_options#-Dlibbeef|-Dlibbeef]]){{cite|beef2012}}
+| style="text-align:center;"| B5<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| GGA || B3LYP{{cite|stephens:jpc:1994}} with VWN5{{cite|vosko1980}} for LDA correlation.
 |-
-|Designed to be combined with {{TAG|nonlocal vdW-DF functionals}}: ||
+| style="text-align:center;"| OR<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || optPBE exchange{{cite|klimes:jpcm:2010}} + PBE correlation.{{cite|perdew:prl:1996}}
 |-
-|OR  || optPBE exchange{{cite|klimes:jpcm:2010}} + PBE correlation{{cite|perdew:prl:1996}}
+| style="text-align:center;"| BO<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || optB88 exchange{{cite|klimes:jpcm:2010}} + PBE correlation.{{cite|perdew:prl:1996}} {{TAGBL|PARAM1}}=0.1833333333 for <math>\beta</math> and {{TAGBL|PARAM2}}=0.22 for <math>\mu</math> also need to be specified.
 |-
-|BO (with {{TAGBL|PARAM1}}=0.1833333333 and {{TAGBL|PARAM2}}=0.22)  || optB88 exchange{{cite|klimes:jpcm:2010}} + PBE correlation{{cite|perdew:prl:1996}}
+| style="text-align:center;"| MK<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || optB86b exchange{{cite|klimes:prb:2011}} + PBE correlation.{{cite|perdew:prl:1996}} The {{TAGBL|PARAM1}} and {{TAGBL|PARAM2}} tags can be used to modify the parameters <math>\mu</math> and <math>\kappa</math>, respectively.
 |-
-|MK  || optB86b exchange{{cite|klimes:prb:2011}} + PBE correlation{{cite|perdew:prl:1996}}
+| style="text-align:center;"| ML<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || PW86R exchange{{cite|lee:prb:2010}} + PBE correlation.{{cite|perdew:prl:1996}}
 |-
-|ML  || PW86R exchange{{cite|lee:prb:2010}} + PBE correlation{{cite|perdew:prl:1996}}
+| style="text-align:center;"| CX<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || CX (LV-PW86r) exchange{{cite|berland:prb:2014}} + PBE correlation.{{cite|perdew:prl:1996}}
-|-
-|CX  || CX (LV-PW86r) exchange{{cite|berland:prb:2015}} + PBE correlation{{cite|perdew:prl:1996}}
 |-
+| style="text-align:center;"| BF || style="text-align:center;"| GGA || BEEF (requires VASP compiled with [[Precompiler_options#-Dlibbeef|-Dlibbeef]]).{{cite|beef2012}}
 |}
-<!--
+<span style="color:blue">(1)</span> The Slater LDA exchange includes relativistic effects.
-:'''Short-range functionals for range-separated ACFDT-RPA (WARNING: not extensively tested and should be used only after careful inspection of the source code):'''
-:{| border="1" cellspacing="0" cellpadding="5"
+<span style="color:blue">(2)</span> The exchange component was designed in particular to be used as the exchange component of {{TAG|Nonlocal vdW-DF functionals}} and with {{TAG|AGGAC}}=0 such that only LDA is used for the local correlation, see [[Nonlocal_vdW-DF_functionals#List_of_nonlocal_vdW-DF_functionals|list of nonlocal vdW-DF functionals]].
-|-
-|RA  || New RPA Perdew-Wang
-|-
-|PL  || New RPA+ Perdew-Wang
-|-
-|03  || Range-separated ACFDT (LDA - sr RPA) <math>\mu=0.3~\AA^3</math>
-|-
-|05  || Range-separated ACFDT (LDA - sr RPA) <math>\mu=0.5~\AA^3</math>
-|-
-|10  || Range-separated ACFDT (LDA - sr RPA) <math>\mu=1.0~\AA^3</math>
-|-
-|20  || Range-separated ACFDT (LDA - sr RPA) <math>\mu=2.0~\AA^3</math>
-|}
--->
 == Related tags and articles ==
 {{TAG|LIBXC1}},
 {{TAG|LIBXC2}},
+{{TAG|ALDAX}},
+{{TAG|ALDAC}},
 {{TAG|AGGAX}},
 {{TAG|AGGAC}},
-{{TAG|METAGGA}}
+{{TAG|METAGGA}},
+{{TAG|XC}}
 {{sc|GGA|Examples|Examples that use this tag}}